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{
"id": "jvasp-17462",
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"structure_string": "Sr2 Mn3 As2 O2\n1.0\n3.873856 -0.000000 -0.833541\n-0.179354 3.869702 -0.833541\n0.072855 0.076310 9.757169\nSr Mn As O\n2 3 2 2\ndirect\n0.591406 0.591404 0.182808 Sr\n0.408597 0.408596 0.817193 Sr\n0.000000 0.000000 0.000000 Mn\n0.750002 0.249999 0.500000 Mn\n0.250001 0.749999 0.500000 Mn\n0.174898 0.174898 0.349795 As\n0.825106 0.825103 0.650206 As\n0.000001 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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{
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"structure_string": "Rb2 Li1 Tl1 Cl6\n1.0\n0.000000 5.130811 5.130811\n5.130811 0.000000 5.130811\n5.130811 5.130811 0.000000\nRb Li Tl Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Tl\n0.245946 0.754054 0.754054 Cl\n0.245946 0.754054 0.245946 Cl\n0.754054 0.245946 0.754054 Cl\n0.754054 0.754054 0.245946 Cl\n0.245946 0.245946 0.754054 Cl\n0.754054 0.245946 0.245946 Cl\n",
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{
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"structure_string": "K2 Y2 Si2 S8\n1.0\n0.000000 6.398444 -0.019695\n6.591049 0.000000 0.000000\n0.000000 -2.649828 -8.091114\nK Y Si S\n2 2 2 8\ndirect\n0.730603 0.979211 0.935228 K\n0.269396 0.479211 0.064771 K\n0.230228 0.497696 0.551004 Y\n0.769771 0.997696 0.448995 Y\n0.781776 0.462268 0.678927 Si\n0.218223 0.962268 0.321072 Si\n0.585104 0.462754 0.837330 S\n0.024208 0.227259 0.724647 S\n0.981841 0.728780 0.706828 S\n0.420897 0.909034 0.568989 S\n0.579102 0.409034 0.431010 S\n0.018157 0.228780 0.293171 S\n0.975791 0.727259 0.275352 S\n0.414895 0.962754 0.162669 S\n",
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"formula_full": "K2 Y2 Si2 S8",
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{
"id": "jvasp-22883",
"created_at": "2022-09-04T14:37:48.104213Z",
"updated_at": "2022-09-04T14:37:48.104231Z",
"structure_string": "K4 Hg6 Ge4 Se16\n1.0\n6.679215 -0.078821 0.000000\n-1.073002 6.592935 -0.000000\n0.000000 0.000000 20.144776\nK Hg Ge Se\n4 6 4 16\ndirect\n0.104125 0.527434 0.620671 K\n0.527435 0.104125 0.379330 K\n0.604125 0.027435 0.879330 K\n0.027435 0.604124 0.120671 K\n0.584556 0.673537 0.259278 Hg\n0.673538 0.584555 0.740723 Hg\n0.084556 0.173538 0.240722 Hg\n0.173538 0.084555 0.759278 Hg\n0.466688 0.466688 0.000000 Hg\n0.966689 0.966688 0.500000 Hg\n0.097763 0.530518 0.869051 Ge\n0.530519 0.097763 0.130949 Ge\n0.030518 0.597763 0.369051 Ge\n0.597764 0.030518 0.630949 Ge\n0.173439 0.758338 0.272369 Se\n0.730220 0.208872 0.531120 Se\n0.208873 0.730219 0.468880 Se\n0.136468 0.180888 0.883032 Se\n0.180888 0.136468 0.116968 Se\n0.636468 0.680887 0.616968 Se\n0.680888 0.636467 0.383032 Se\n0.248300 0.074324 0.632352 Se\n0.074324 0.248299 0.367648 Se\n0.748300 0.574323 0.867648 Se\n0.708873 0.230219 0.031120 Se\n0.258339 0.673438 0.772369 Se\n0.673439 0.258339 0.227631 Se\n0.758340 0.173439 0.727632 Se\n0.230219 0.708872 0.968880 Se\n0.574324 0.748299 0.132352 Se\n",
"nsites": 30,
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{
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"created_at": "2022-09-04T14:37:47.949657Z",
"updated_at": "2022-09-04T14:37:47.949675Z",
"structure_string": "Ba2 Er1 Re1 O6\n1.0\n5.146683 -0.000000 2.971438\n1.715561 4.852339 2.971439\n0.000000 -0.000000 5.942878\nBa Er Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750001 Ba\n0.500000 0.500000 0.500001 Er\n0.000000 0.000000 0.000000 Re\n0.763393 0.236607 0.236607 O\n0.236606 0.763394 0.763394 O\n0.236606 0.763394 0.236607 O\n0.763393 0.236607 0.763394 O\n0.236606 0.236607 0.763394 O\n0.763393 0.763394 0.236607 O\n",
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{
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"created_at": "2022-09-04T14:38:00.601048Z",
"updated_at": "2022-09-04T14:38:00.601067Z",
"structure_string": "Li2 Cr1 Fe1 O4\n1.0\n5.084593 -0.151905 0.000000\n2.088683 4.638272 -0.000000\n-3.586639 -2.243183 2.824946\nLi Cr Fe O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500001 Li\n0.500000 0.499999 -0.000000 Li\n0.750000 0.250000 0.500001 Cr\n0.000000 0.000000 0.000000 Fe\n0.513457 0.013457 0.500001 O\n0.235484 0.235484 -0.000000 O\n0.986543 0.486543 0.500001 O\n0.764515 0.764514 -0.000000 O\n",
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"volume": 67.51905337034742,
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"formula_full": "Li2 Cr1 Fe1 O4",
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"spacegroup": 119
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{
"id": "jvasp-29163",
"created_at": "2022-09-04T14:37:52.111125Z",
"updated_at": "2022-09-04T14:37:52.111152Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.291072 0.000000 -0.000000\n-1.645535 2.850155 -0.000002\n-0.000000 -0.000019 35.030640\nMo W Se S\n2 2 6 2\ndirect\n0.333341 0.666683 0.093362 Mo\n0.333315 0.666633 0.472008 Mo\n0.666673 0.333348 0.282661 W\n0.666668 0.333338 0.654881 W\n0.333340 0.666683 0.331078 Se\n0.666676 0.333352 0.045279 Se\n0.666648 0.333296 0.423879 Se\n0.666674 0.333348 0.141502 Se\n0.666650 0.333301 0.520134 Se\n0.333338 0.666679 0.234245 Se\n0.333335 0.666675 0.698884 S\n0.333334 0.666673 0.610834 S\n",
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{
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"created_at": "2022-09-04T14:37:47.944190Z",
"updated_at": "2022-09-04T14:37:47.944209Z",
"structure_string": "Ba2 Yb1 Ta1 O6\n1.0\n5.214212 -0.000000 3.010427\n1.738071 4.916007 3.010427\n0.000000 0.000000 6.020854\nYb Ba Ta O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Yb\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750001 0.750000 Ba\n0.000000 0.000000 0.000000 Ta\n0.234741 0.765259 0.765259 O\n0.234741 0.765259 0.234742 O\n0.765258 0.234742 0.765259 O\n0.234741 0.234742 0.765258 O\n0.765258 0.234742 0.234742 O\n0.765258 0.765259 0.234742 O\n",
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{
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"created_at": "2022-09-04T14:37:37.351590Z",
"updated_at": "2022-09-04T14:37:37.351615Z",
"structure_string": "Mg2 H4 S2 O10\n1.0\n4.942223 -0.087662 -1.515695\n-1.108499 4.817104 -1.515695\n0.003599 0.004439 7.522430\nMg H S O\n2 4 2 10\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000001 Mg\n0.631000 0.047490 0.204856 H\n0.452510 0.869000 0.295145 H\n0.369000 0.952510 0.795145 H\n0.547489 0.131000 0.704856 H\n0.909862 0.590138 0.750001 S\n0.090138 0.409862 0.250000 S\n0.173909 0.279176 0.400011 O\n0.824327 0.279919 0.654328 O\n0.779918 0.324327 0.154328 O\n0.175673 0.720081 0.345673 O\n0.383210 0.116790 0.750000 O\n0.616789 0.883210 0.250001 O\n0.779175 0.673909 0.900012 O\n0.826090 0.720824 0.599990 O\n0.220824 0.326091 0.099990 O\n0.220081 0.675673 0.845673 O\n",
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{
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"created_at": "2022-09-04T14:37:39.876328Z",
"updated_at": "2022-09-04T14:37:39.876348Z",
"structure_string": "Ba6 Co2 Sb4 O18\n1.0\n2.930853 -5.076386 -0.000000\n2.930853 5.076386 -0.000000\n-0.000000 0.000000 14.468340\nBa Co Sb O\n6 2 4 18\ndirect\n0.333332 0.666667 0.411914 Ba\n0.666667 0.333332 0.911914 Ba\n0.666667 0.333332 0.588086 Ba\n0.333332 0.666667 0.088086 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.333332 0.666667 0.649687 Sb\n0.666667 0.333332 0.149687 Sb\n0.666667 0.333332 0.350313 Sb\n0.333332 0.666667 0.850313 Sb\n0.516110 0.483889 0.250000 O\n0.967778 0.483888 0.250000 O\n0.516111 0.032221 0.250000 O\n0.483889 0.516110 0.750000 O\n0.164306 0.835693 0.580953 O\n0.835693 0.671387 0.080953 O\n0.328612 0.164306 0.080953 O\n0.671387 0.835693 0.580953 O\n0.671387 0.835693 0.919047 O\n0.835693 0.164306 0.419047 O\n0.835693 0.671387 0.419047 O\n0.835693 0.164306 0.080953 O\n0.328612 0.164306 0.419047 O\n0.483888 0.967778 0.750000 O\n0.164306 0.835693 0.919047 O\n0.164306 0.328612 0.919047 O\n0.164306 0.328612 0.580953 O\n0.032221 0.516111 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:37:39.464379Z",
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"structure_string": "Mg1 H4 Cl2 O2\n1.0\n3.644886 0.002425 -0.355693\n-0.653528 5.491883 -0.811048\n-0.025234 -0.017816 5.589698\nMg H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.836088 0.223338 0.605665 H\n0.163915 0.394335 0.776662 H\n0.163914 0.776661 0.394336 H\n0.836087 0.605665 0.223338 H\n0.439374 0.756152 0.756153 Cl\n0.560628 0.243848 0.243848 Cl\n0.000001 0.239617 0.760383 O\n-0.000000 0.760382 0.239617 O\n",
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{
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"created_at": "2022-09-04T14:37:52.190390Z",
"updated_at": "2022-09-04T14:37:52.190412Z",
"structure_string": "Mo3 W1 Se2 S6\n1.0\n3.224800 -0.000051 -0.001234\n-1.612444 2.792606 0.001280\n-0.009541 0.018739 25.342879\nMo W Se S\n3 1 2 6\ndirect\n0.344529 0.677263 0.005073 Mo\n0.657100 0.319611 0.250209 Mo\n0.673953 0.342458 0.751386 Mo\n0.324394 0.660717 0.496266 W\n0.340777 0.675016 0.818882 Se\n0.340459 0.676402 0.683900 Se\n0.323648 0.652272 0.311621 S\n0.677977 0.344641 0.943625 S\n0.657648 0.327872 0.434530 S\n0.677821 0.343224 0.066491 S\n0.657875 0.326926 0.557979 S\n0.323832 0.653607 0.188786 S\n",
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}